methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate

C19H16N2O3 — CID 23608909

IUPACmethyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C19H16N2O3/c1-24-19(23)16-9-7-14(8-10-16)13-21-18(22)12-11-17(20-21)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyPAEZQNZTTZSTGG-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.75
Rot. Bonds4

About methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate

methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate (PubChem CID 23608909) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate
PubChem CID23608909
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namemethyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C19H16N2O3/c1-24-19(23)16-9-7-14(8-10-16)13-21-18(22)12-11-17(20-21)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyPAEZQNZTTZSTGG-UHFFFAOYSA-N
XLogP2.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate (CID 23608909) is methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1.
What is the InChIKey of methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate?
The InChIKey is PAEZQNZTTZSTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-24-19(23)16-9-7-14(8-10-16)13-21-18(22)12-11-17(20-21)15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate?
methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate has a molecular weight of 320.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]benzoate is sourced from PubChem (CID 23608909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).